4-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]butanamide

• ChemBase编号: 519069
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C13H20N4O2/c14-12(18)5-4-8-17-13(19)9-11(10-15-17)16-6-2-1-3-7-16/h9-10H,1-8H2,(H2,14,18)
• InChIKey: MPWWREKSASCFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]butanamide
• IUPAC传统名: 4-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]butanamide
• 别名: 4-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.882812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35059434
• LogD (pH = 7.4): -0.35059285
• Log P: -0.35059282
• 摩尔折射率: 74.055 cm^3
• 极化性: 27.290926 Å^3
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -1.95
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5